Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50011821   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cathepsin D (Homo sapiens (Human))	BDBM50084626 (CHEMBL284440 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-N...) Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)cc1Cl Show InChI InChI=1S/C38H35Cl2N3O8/c39-26-11-13-32(29(40)20-26)49-22-35(45)41-30(18-24-6-2-1-3-7-24)31(44)21-42(16-14-25-10-12-33-34(19-25)51-23-50-33)36(46)15-17-43-37(47)27-8-4-5-9-28(27)38(43)48/h1-13,19-20,30-31,44H,14-18,21-23H2,(H,41,45)/t30-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110934 (CHEMBL30483 | N-((1S,3S)-1-Benzyl-3-{[2-(2,4-dichl...) Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O Show InChI InChI=1S/C38H36BrCl2N3O7/c1-50-33-20-28(29(39)21-34(33)51-2)36(47)42-31(18-23-8-4-3-5-9-23)32(45)22-43(16-14-24-12-13-25(40)19-30(24)41)35(46)15-17-44-37(48)26-10-6-7-11-27(26)38(44)49/h3-13,19-21,31-32,45H,14-18,22H2,1-2H3,(H,42,47)/t31-,32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110932 (CHEMBL283863 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-3...) Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1c(Cl)cc(Cl)cc1Cl Show InChI InChI=1S/C38H34Cl3N3O8/c39-25-18-28(40)36(29(41)19-25)50-21-34(46)42-30(16-23-6-2-1-3-7-23)31(45)20-43(14-12-24-10-11-32-33(17-24)52-22-51-32)35(47)13-15-44-37(48)26-8-4-5-9-27(26)38(44)49/h1-11,17-19,30-31,45H,12-16,20-22H2,(H,42,46)/t30-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110931 (CHEMBL284441 | N-((1S,3S)-1-Benzyl-3-{[2-(2,4-dich...) Show SMILES O[C@@H](CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)CCn1c2ccccc2oc1=O Show InChI InChI=1S/C39H36Cl2N4O7/c40-27-15-14-26(30(41)23-27)16-19-43(36(48)18-21-45-37(49)28-10-4-5-11-29(28)38(45)50)24-33(46)31(22-25-8-2-1-3-9-25)42-35(47)17-20-44-32-12-6-7-13-34(32)52-39(44)51/h1-15,23,31,33,46H,16-22,24H2,(H,42,47)/t31-,33-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	231	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110933 (CHEMBL30571 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-3-...) Show SMILES O[C@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1cc(Cl)c(Cl)cc1Cl Show InChI InChI=1S/C38H34Cl3N3O8/c39-27-18-29(41)33(19-28(27)40)50-21-35(46)42-30(16-23-6-2-1-3-7-23)31(45)20-43(14-12-24-10-11-32-34(17-24)52-22-51-32)36(47)13-15-44-37(48)25-8-4-5-9-26(25)38(44)49/h1-11,17-19,30-31,45H,12-16,20-22H2,(H,42,46)/t30-,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50110935 ((E)-N-((1S,3S)-1-Benzyl-2-hydroxy-3-{(2-pyridin-2-...) Show SMILES O[C@@H](CN(CCc1ccccn1)C(=O)COc1c(Cl)cc(Cl)cc1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1c(Cl)cccc1Cl Show InChI InChI=1S/C34H30Cl5N3O4/c35-23-18-28(38)34(29(39)19-23)46-21-33(45)42(16-14-24-9-4-5-15-40-24)20-31(43)30(17-22-7-2-1-3-8-22)41-32(44)13-12-25-26(36)10-6-11-27(25)37/h1-13,15,18-19,30-31,43H,14,16-17,20-21H2,(H,41,44)/b13-12+/t30-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibitory activity of compound against human Cathepsin D				J Med Chem 45: 1412-9 (2002) BindingDB Entry DOI: 10.7270/Q25T3JSH
					More data for this Ligand-Target Pair